Adjoint Sensitivity Method for Kohn-Sham Equations

15 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We study the discrete adjoint to Roothan equations and develop a fast approach to calculate the total derivative of KS-DFT electronic energy with respect to parameters of exchange-correlation functional, proving it both theoretically and computationally correct.

Keywords

DFT
Differentiable Programming

Supplementary weblinks

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